ANALYTICONDISCOVERY-ZINC03841168

MMsINC code: MMs00027984

• Type: Neutral
• Formula: C₂₅H₂₆N₄O₅S
• SMILES: S(=O)(=O)(CC(=O)NC1CC2N(CC1)C(=O)C(NC2=O)Cc1c2c([nH]c1)cccc2)c1ccccc1
• InChI: InChI=1/C25H26N4O5S/c30-23(15-35(33,34)18-6-2-1-3-7-18)27-17-10-11-29-22(13-17)24(31)28-21(25(29)32)12-16-14-26-20-9-5-4-8-19(16)20/h1-9,14,17,21-22,26H,10-13,15H2,(H,27,30)(H,28,31)/t17-,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=121.35 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.572 g/mol
• logS: -4.75778
• SlogP: 1.15847
• Reactive groups: 0

Topological Properties

• Globularity: 0.0229467
• Sterimol/B1: 2.70158
• Sterimol/B2: 3.67544
• Sterimol/B3: 4.78015
• Sterimol/B4: 5.86492
• Sterimol/L: 24.6052

Surface and Volume Properties

• Accessible surface: 756.972
• Positive charged surface: 434.223
• Negative charged surface: 318.738
• Volume: 439.125
• Hydrophobic surface: 529.206
• Hydrophilic surface: 227.766

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0